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ASINEX-ZINC04013003

 MMsINC code: MMs00296287
Type: Neutral
Formula: C8H13NO6S
SMILES:   S1(=O)(=O)CC(N(CC(O)=O)CC(O)=O)CC1
InChI:   InChI=1/C8H13NO6S/c10-7(11)3-9(4-8(12)13)6-1-2-16(14,15)5-6/h6H,1-5H2,(H,10,11)(H,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=74.5885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.259 g/mol  logS: 0.05811  SlogP: -1.3553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163551  Sterimol/B1: 2.492  Sterimol/B2: 4.38165  Sterimol/B3: 4.91972
  Sterimol/B4: 4.94737  Sterimol/L: 11.6451 
 
 Surface and Volume Properties
  Accessible surface: 407.643  Positive charged surface: 229.614  Negative charged surface: 178.029  Volume: 197.625
  Hydrophobic surface: 159.958  Hydrophilic surface: 247.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00296288
ASINEX-ZINC04013003